ID: ALA559631
Chembl Id: CHEMBL559631
PubChem CID: 708878
Max Phase: Preclinical
Molecular Formula: C16H12N2O2S
Molecular Weight: 296.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1
Standard InChI: InChI=1S/C16H12N2O2S/c19-15(20)12-7-4-8-13(9-12)17-16-18-14(10-21-16)11-5-2-1-3-6-11/h1-10H,(H,17,18)(H,19,20)
Standard InChI Key: KBBNRJXVAZHGBA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 296.35 | Molecular Weight (Monoisotopic): 296.0619 | AlogP: 4.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.74 | CX Basic pKa: 2.05 | CX LogP: 4.45 | CX LogD: 1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.68 |
| 1. Heng S, Gryncel KR, Kantrowitz ER.. (2009) A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase., 17 (11): [PMID:19419876] [10.1016/j.bmc.2009.04.030] |
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